Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.
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DOI：
10.1063/1.3595514
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发表时间：
2011-06
期刊：
影响因子：
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通讯作者：
D. Usvyat;B. Civalleri;L. Maschio;R. Dovesi;C. Pisani;M. Schütz
中科院分区：
文献类型：
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作者：
D. Usvyat;B. Civalleri;L. Maschio;R. Dovesi;C. Pisani;M. Schütz
在固体LiH的周期关联计算中，原子轨道基组极限被逼近。价相关能的评估在本地周期性的二阶Møller-Plesset微扰理论（MP2）的水平，使用的基组的大小逐渐增加，并采用“键”为中心的基础功能，除了标准的原子为中心的。扩展的基集，其中包含线性相关性，仅在MP2阶段通过双基集方案进行处理。局部近似（域）的错误已被一贯消除扩大轨道激发域。作为最后的结果，它表明，完整的基组极限可以达到HF和本地MP2周期性计算，并概述了一个一般计划的定义高品质的原子轨道固体基组。
The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids.